N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C25H22FN3O2S — CID 143773362

IUPACN-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NSC1CC1)n2Cc1ccccc1F
InChIInChI=1S/C25H22FN3O2S/c1-15-8-11-21-19(13-15)22(18-6-4-12-27-24(18)30)23(25(31)28-32-17-9-10-17)29(21)14-16-5-2-3-7-20(16)26/h2-8,11-13,17H,9-10,14H2,1H3,(H,27,30)(H,28,31)
InChIKeyWWDZCFCAXFMSJI-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.03
Rot. Bonds6

About N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 143773362) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID143773362
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC NameN-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NSC1CC1)n2Cc1ccccc1F
InChIInChI=1S/C25H22FN3O2S/c1-15-8-11-21-19(13-15)22(18-6-4-12-27-24(18)30)23(25(31)28-32-17-9-10-17)29(21)14-16-5-2-3-7-20(16)26/h2-8,11-13,17H,9-10,14H2,1H3,(H,27,30)(H,28,31)
InChIKeyWWDZCFCAXFMSJI-UHFFFAOYSA-N
XLogP5.03
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240990
5-bromo-N-ethylsulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132469
3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindole-2-carboxylic acid
CID 25226741
1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone
CID 58240863
5-ethyl-6-fluoro-1-[(2-fluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25225825
1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 66821636
N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide
CID 25109331
1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 58132651
ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate
CID 58132776
5-chloro-1-[(2-fluorophenyl)methyl]-N-[3-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25224866
N-cyclopropylsulfonyl-5-ethyl-1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132538
5-ethyl-1-[(2-methylphenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;bis(N-ethylsulfonyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide);6-fluoro-1-[(2-fluorophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide;1-[(2-fluorophenyl)methyl]-5-methyl-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 161123093

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 143773362) is N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NSC1CC1)n2Cc1ccccc1F.
What is the InChIKey of N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is WWDZCFCAXFMSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-15-8-11-21-19(13-15)22(18-6-4-12-27-24(18)30)23(25(31)28-32-17-9-10-17)29(21)14-16-5-2-3-7-20(16)26/h2-8,11-13,17H,9-10,14H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfanyl-1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 143773362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).